Natural Product: NPC144223

Natural Product ID:  NPC144223
Common Name:   Pterin-6-Carboxylic Acid
IUPAC Name:   2-amino-4-oxo-1H-pteridine-6-carboxylic acid
Synonyms:  
Molecular Formula:   C7H5N5O3
Standard InCHIKey:  QABAUCFGPWONOG-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)
Canonical SMILES:  Oc1nc(=N)[nH]c2c1nc(cn2)C(=O)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[24023812]
NPO18650 Carassius auratus Species Cyprinidae Eukaryota TCM_Taiwan*
NPO18650 Carassius auratus Species Cyprinidae Eukaryota HerDing*
NPO30561 Rana nigromaculata Species Ranidae Eukaryota TCM_Taiwan*
NPO31339 Rana nigromaculata, Species Ranidae Eukaryota HerDing*
NPO18650 Carassius auratus Species Cyprinidae Eukaryota TCMID*
NPO5178 Pelophylax nigromaculatus Species Ranidae Eukaryota TCMID*
NPO913 Pelophylax plancyi Species Ranidae Eukaryota TCMID*
NPO16501 Capsicum annuum Species Solanaceae Eukaryota TM-MC*
NPO25443 Citrus reticulata Species Rutaceae Eukaryota TM-MC*
NPO10082 Citrus unshiu Species Rutaceae Eukaryota TM-MC*
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4186 Individual Protein Dihydropteroate synthase Bacillus anthracis Inhibition = 37 % 19899766
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 102.12 % 23571415
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 99.97 % 23571415

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC144223 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.8417 Intermediate Similarity NPC63433
0.8279 Intermediate Similarity NPC240084
0.8034 Intermediate Similarity NPC317307
0.7258 Intermediate Similarity NPC180417
0.6746 Remote Similarity NPC59314
0.6667 Remote Similarity NPC180493
0.6591 Remote Similarity NPC41958
0.6519 Remote Similarity NPC278549
0.6508 Remote Similarity NPC293163
0.6429 Remote Similarity NPC15566
0.6418 Remote Similarity NPC313547
0.6385 Remote Similarity NPC119133
0.6357 Remote Similarity NPC109322
0.6319 Remote Similarity NPC243319
0.6316 Remote Similarity NPC47936
0.6304 Remote Similarity NPC327579
0.625 Remote Similarity NPC148385
0.622 Remote Similarity NPC320256
0.6207 Remote Similarity NPC246193
0.6187 Remote Similarity NPC252603
0.6176 Remote Similarity NPC199790
0.6107 Remote Similarity NPC10466
0.6058 Remote Similarity NPC327613
0.6054 Remote Similarity NPC470138
0.6053 Remote Similarity NPC185903
0.6045 Remote Similarity NPC75131
0.6 Remote Similarity NPC158847
0.5985 Remote Similarity NPC256849
0.596 Remote Similarity NPC237812
0.596 Remote Similarity NPC18223
0.5948 Remote Similarity NPC286696
0.5946 Remote Similarity NPC235501
0.5938 Remote Similarity NPC321052
0.5933 Remote Similarity NPC262926
0.5909 Remote Similarity NPC273327
0.5894 Remote Similarity NPC61198
0.5882 Remote Similarity NPC210947
0.587 Remote Similarity NPC303899
0.5828 Remote Similarity NPC126634
0.5816 Remote Similarity NPC68938
0.5814 Remote Similarity NPC9639
0.5796 Remote Similarity NPC89147
0.5796 Remote Similarity NPC274384
0.5772 Remote Similarity NPC287876
0.5759 Remote Similarity NPC327477
0.5744 Remote Similarity NPC147983
0.5744 Remote Similarity NPC177996
0.5705 Remote Similarity NPC186619
0.5705 Remote Similarity NPC14330
0.5695 Remote Similarity NPC324009
0.5658 Remote Similarity NPC319221
0.5633 Remote Similarity NPC211820
0.5633 Remote Similarity NPC251233
0.5633 Remote Similarity NPC318590
0.5629 Remote Similarity NPC25465

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC144223 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7581 Intermediate Similarity NPD9082 Approved
0.7203 Intermediate Similarity NPD9101 Discontinued
0.6864 Remote Similarity NPD8835 Approved
0.6746 Remote Similarity NPD8837 Clinical (unspecified phase)
0.6716 Remote Similarity NPD9360 Approved
0.6667 Remote Similarity NPD78 Approved
0.6667 Remote Similarity NPD9544 Approved
0.6641 Remote Similarity NPD9375 Discontinued
0.6593 Remote Similarity NPD8824 Phase 3
0.6575 Remote Similarity NPD1808 Phase 1
0.6552 Remote Similarity NPD1121 Approved
0.6552 Remote Similarity NPD1120 Approved
0.6544 Remote Similarity NPD307 Approved
0.6496 Remote Similarity NPD9409 Discontinued
0.6493 Remote Similarity NPD9374 Approved
0.6471 Remote Similarity NPD7246 Clinical (unspecified phase)
0.6471 Remote Similarity NPD7245 Approved
0.6385 Remote Similarity NPD9291 Approved
0.635 Remote Similarity NPD578 Discontinued
0.6343 Remote Similarity NPD9373 Approved
0.6338 Remote Similarity NPD515 Phase 1
0.6333 Remote Similarity NPD1431 Approved
0.6333 Remote Similarity NPD1430 Approved
0.6319 Remote Similarity NPD9081 Clinical (unspecified phase)
0.6312 Remote Similarity NPD579 Clinical (unspecified phase)
0.6304 Remote Similarity NPD9607 Approved
0.6276 Remote Similarity NPD282 Approved
0.6268 Remote Similarity NPD281 Approved
0.6232 Remote Similarity NPD237 Clinical (unspecified phase)
0.6232 Remote Similarity NPD9606 Approved
0.623 Remote Similarity NPD9103 Approved
0.623 Remote Similarity NPD9102 Approved
0.6187 Remote Similarity NPD9288 Approved
0.6187 Remote Similarity NPD76 Approved
0.6187 Remote Similarity NPD9292 Approved
0.6187 Remote Similarity NPD9289 Approved
0.6181 Remote Similarity NPD1128 Approved
0.6181 Remote Similarity NPD1127 Approved
0.6143 Remote Similarity NPD9290 Approved
0.6131 Remote Similarity NPD9086 Approved
0.6111 Remote Similarity NPD300 Approved
0.6076 Remote Similarity NPD7842 Phase 2
0.6074 Remote Similarity NPD8954 Approved
0.6074 Remote Similarity NPD8955 Approved
0.6071 Remote Similarity NPD580 Discontinued
0.6061 Remote Similarity NPD9626 Clinical (unspecified phase)
0.6014 Remote Similarity NPD545 Clinical (unspecified phase)
0.6014 Remote Similarity NPD547 Clinical (unspecified phase)
0.6014 Remote Similarity NPD757 Phase 3
0.5986 Remote Similarity NPD2221 Clinical (unspecified phase)
0.5985 Remote Similarity NPD9358 Approved
0.5985 Remote Similarity NPD9359 Approved
0.5974 Remote Similarity NPD1117 Clinical (unspecified phase)
0.5973 Remote Similarity NPD209 Clinical (unspecified phase)
0.596 Remote Similarity NPD9133 Approved
0.5933 Remote Similarity NPD194 Clinical (unspecified phase)
0.5924 Remote Similarity NPD7531 Clinical (unspecified phase)
0.5897 Remote Similarity NPD9627 Approved
0.5894 Remote Similarity NPD252 Clinical (unspecified phase)
0.5871 Remote Similarity NPD1451 Approved
0.5867 Remote Similarity NPD9083 Clinical (unspecified phase)
0.5855 Remote Similarity NPD9628 Approved
0.5833 Remote Similarity NPD4262 Discontinued
0.5828 Remote Similarity NPD1119 Phase 2
0.5818 Remote Similarity NPD1335 Approved
0.5789 Remote Similarity NPD535 Approved
0.5782 Remote Similarity NPD1775 Approved
0.5782 Remote Similarity NPD9366 Approved
0.5782 Remote Similarity NPD1085 Approved
0.5772 Remote Similarity NPD8829 Clinical (unspecified phase)
0.5769 Remote Similarity NPD9183 Clinical (unspecified phase)
0.5744 Remote Similarity NPD3353 Approved
0.5742 Remote Similarity NPD1118 Discontinued
0.5704 Remote Similarity NPD1368 Approved
0.5697 Remote Similarity NPD2604 Approved
0.5641 Remote Similarity NPD549 Approved
0.5632 Remote Similarity NPD3108 Clinical (unspecified phase)
0.5605 Remote Similarity NPD2253 Discontinued
0.5602 Remote Similarity NPD3697 Discontinued

Structure

External Identifiers

PubChem CID   70361
ChEMBL   CHEMBL566727
ZINC  

Physicochemical Properties

Molecular Weight:  207.04
ALogP:  -0.9258
MLogP:  1.35
XLogP:  -0.76
# Rotatable Bonds:  3
Polar Surface Area:  131.55
# H-Bond Aceptor:  8
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  15

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